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Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: The effect of the supercell size
(Elsevier B.V., 2020)
Scandium fluoride (ScF3) belongs to a class of negative thermal expansion (NTE) materials. It shows a strong lattice contraction up to about 1000 K switching to expansion at higher temperatures. Here the NTE effect in ScF3 ...
Influence of Nb-doping on the local structure and thermoelectric properties of transparent TiO2:Nb thin films
(Elsevier Ltd, 2020)
Transparent n-type niobium-doped titanium dioxide thin films (TiO2:1.5 at.%Nb) with pronounced thermoelectric properties were produced from a composite Ti:Nb target by reactive magnetron sputtering. The thin films were ...
Recent progress in high-pressure X-ray absorption spectroscopy studies at the ODE beamline
(Taylor and Francis Ltd., 2020)
High pressure energy-dispersive X-ray absorption spectroscopy is a valuable structural technique, especially, when combined with a nano-polycrystalline diamond anvil cell. Here we present recent results obtained using the ...
Evidence of nickel ions dimerization in NiWO4 and NiWO4 – ZnWO4 solid solutions probed by EXAFS spectroscopy and reverse Monte Carlo simulation
(Elsevier, 2021)
The existence of exchange-coupled Ni ions – the so-called magnetic dimers – in wolframite-type NiWO and ZnNiWO solid solutions with high nickel content was discovered by X-ray absorption spectroscopy combined with reverse ...
The influence of Zn2+ ions on the local structure and thermochromic properties of Cu1-xZnxMoO4 solid solutions
(Elsevier, 2021)
The influence of zinc ions on the thermochromic properties of polycrystalline CuZnMoO (=0.10, 0.50, 0.90) solid solutions was studied by X-ray absorption spectroscopy at the Cu, Zn and Mo K-edges. Detailed structural ...
EDA: EXAFS data-analysis software package
(Wiley, 2021)
The EXAFS data-analysis software package EDA consists of a suite of programs running under a Windows operating system environment that is designed to perform all steps of conventional EXAFS data analysis such as extraction ...